3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane

C24H28F4N6O2S2 — CID 166677316

IUPAC3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane
SMILESCCCNN(C)SONc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C)cc3F)c(F)c2F)c1F.S
InChIInChI=1S/C24H26F4N6O2S.H2S/c1-4-8-31-34(3)37-36-33-24-20(27)14(7-9-30-24)11-15-12-16(23(29)35)22(21(28)19(15)26)32-18-6-5-13(2)10-17(18)25;/h5-7,9-10,12,31-32H,4,8,11H2,1-3H3,(H2,29,35)(H,30,33);1H2
InChIKeyGJZVLMWREXRPCQ-UHFFFAOYSA-N
MW572.65 g/mol
LogP5.25
Rot. Bonds12

About 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane

3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane (PubChem CID 166677316) has the molecular formula C24H28F4N6O2S2 and a molecular weight of 572.65 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane
PubChem CID166677316
Molecular FormulaC24H28F4N6O2S2
Molecular Weight572.65 g/mol
Exact Mass572.17
IUPAC Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane
SMILESCCCNN(C)SONc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C)cc3F)c(F)c2F)c1F.S
InChIInChI=1S/C24H26F4N6O2S.H2S/c1-4-8-31-34(3)37-36-33-24-20(27)14(7-9-30-24)11-15-12-16(23(29)35)22(21(28)19(15)26)32-18-6-5-13(2)10-17(18)25;/h5-7,9-10,12,31-32H,4,8,11H2,1-3H3,(H2,29,35)(H,30,33);1H2
InChIKeyGJZVLMWREXRPCQ-UHFFFAOYSA-N
XLogP5.25
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(propan-2-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 167289384
5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
CID 170230658
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 167289383
2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 167289688
2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 156808716
5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
CID 166677302
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019
2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide
CID 166677473
2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide
CID 175540646
sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide
CID 171904222
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-[2-methoxyethyl(sulfamoyl)amino]-4-pyridinyl]methyl]benzamide
CID 175291124
2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide
CID 156808833

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane (CID 166677316) is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane is CCCNN(C)SONc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C)cc3F)c(F)c2F)c1F.S.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane?
The InChIKey is GJZVLMWREXRPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N6O2S.H2S/c1-4-8-31-34(3)37-36-33-24-20(27)14(7-9-30-24)11-15-12-16(23(29)35)22(21(28)19(15)26)32-18-6-5-13(2)10-17(18)25;/h5-7,9-10,12,31-32H,4,8,11H2,1-3H3,(H2,29,35)(H,30,33);1H2.
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane?
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane has a molecular weight of 572.65 g/mol, XLogP of 5.25, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane is sourced from PubChem (CID 166677316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).